65450526 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 16 9 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 4 -1 9 1 1 2 2 3 4 5 6 6 6 7 8 9 10 10 11 11 12 13 14 15 16 16 17 17 18 19 20 20 21 15 7 8 19 9 9 10 11 22 12 14 13 12 15 13 16 14 19 17 18 20 23 18 24 25 21 21 26 27 1 1 1 1 1 2 1 1 1 2 2 1 1 2 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 1.6039 2.4218 -4.6426 -2.4521 -3.0449 -0.0682 1.2624 3.8071 -2.6422 1.3255 -1.1334 1.9163 -2.3918 3.4167 2.2181 -0.9106 4.2671 3.6249 -3.4273 -1.946 -3.2045 -0.3601 0.0442 5.3477 4.2574 -1.7756 -4.0114 -3.2624 2.7392 0.5237 -1.2058 -2.3778 -0.8732 1.6177 1.8737 -1.3135 -0.7038 0.0221 0.5103 -0.188 0.6611 -1.729 1.1327 -0.4079 -1.5874 0.7123 2.033 1.823 -1.8045 1.3027 -0.33 -2.4261 2.8924 2.5227 1.0641 -1.0356 -0.3781 -2.1618 -0.4027 0.2325 -0.6411 -0.7362 -0.9277 0.1699 0.4706 -0.2555 -0.0934 -0.3117 0.5262 1.2848 0.06 0.4735 0.1568 1.5348 0.9708 -0.0494 1.7748 0.0304 0.7653 2.1766 1.1672 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E6B21E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.8118 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.939 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18342735230145986579 10616163 171 18272653437118506783 11578080 2 17982132739681427800 11640471 11 18271541800797865952 12236239 1 18342737381961395272 12553582 1 17972595481707169690 12788726 201 17774730788098138553 13009979 54 18271526395177345842 13134695 92 17603299328904519460 13538477 17 18201997716010168875 13583140 156 17968671406353492809 13965767 371 17263584109917771936 14115302 16 18201716228417783225 14178342 30 18339350882206650538 14251764 3 16226040128226977689 14790565 3 18188508929885924540 15442244 35 18266462010112020472 15669948 3 17988921158946228871 16752209 62 17774996839683271259 17492 89 18341336655777803086 1813 80 17975701585018179222 18186145 218 18187076278396660246 192875 21 18408316705413514944 20645476 183 18411982421540883435 20715895 44 17763745387026475897 21267235 1 18339934726801420098 21639500 275 18187079594195613908 2255824 54 18333739000812661066 23402539 116 18412259528704815038 23557571 272 16988849337000883512 23559900 14 17274262713075625062 23598288 3 18202283624010613207 23598291 2 18269000777896614450 3082319 5 18413109480508679792 4340502 62 17749685017223969427 474 4 18261116279098800136 633830 44 18336838549813731998 6992083 37 17979921509943288227 7097593 13 18195526995771171138 7615 1 18412259541014548184 77492 1 18342738498790029232 7832392 63 18339367344721155256 84936 182 18269557298690851512 90525 40 18130792205129943583 9981440 41 17834110132599754080 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 398.95 7.76 3.08 1.27 1.17 0.64 -0.18 -0.7 -0.69 -1.58 0.08 0.87 -0.05 -2.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 855.241 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 223.8 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 32 12 20 33 24 34 35 23 19 22 16 30 4 7 3 27 18 21 15 36 31 25 29 11 2 26 28 17 8 14 13 6 5 9 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.18 10 0.1 11 0.1 12 0.29 13 0.13 14 0.29 15 0.18 16 -0.15 17 -0.15 18 -0.15 19 0.19 2 0.44 20 -0.15 21 -0.15 22 0.4 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.19 4 -0.52 5 -0.52 6 -0.6 7 -0.51 8 -0.51 9 0.91 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 cation 1 6 donor 1 7 acceptor 1 8 acceptor 5 2 7 8 12 14 rings 6 10 12 14 15 17 18 rings 6 11 13 16 19 20 21 rings 21 0 0 0 0 0 0 0 1 2